✦ LIBER ✦

First-principles study on stability of Li, Na and Ca in Lu2SiO5

✍ Scribed by Zhu, Jiajie; Gu, Mu; Liu, Xiaolin; Liu, Bo; Huang, Shiming; Ni, Chen

Book ID: 123447520
Publisher: Elsevier Science
Year: 2013
Tongue: English
Weight: 521 KB
Volume: 139
Category: Article
ISSN: 0022-2313
DOI: 10.1016/j.jlumin.2013.02.024

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A first-principles study on the structur

A first-principles study on the structural stability of Al2Ca Al4Ca and Mg2Ca phases

✍ D.W. Zhou; J.S. Liu; P. Peng; L. Chen; Y.J. Hu 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 375 KB

First-principles study of diffusion of L

First-principles study of diffusion of Li, Na, K and Ag in ZnO

✍ Huang, Gui-Yang; Wang, Chong-Yu; Wang, Jian-Tao 📂 Article 📅 2009 🏛 Institute of Physics 🌐 English ⚖ 826 KB

First principles study of Na adsorption

First principles study of Na adsorption on TiO2 (110) surface

✍ M. A. San Miguel; C. J. Calzado; Javier Fernández Sanz 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 220 KB 👁 2 views

The activation of the 110 TiO rutile surface by deposition of alkali 2 metal atoms has been the subject of some recent experimental studies. These results indicate a reduction of the surface when sodium atoms are deposited on it. In the present work, this process has been studied by means of ab init

First-principles Study of Lattice, Magne

First-principles Study of Lattice, Magnetism and Electronic Structure for Fe-Based Superconductors: LaOFeAs, AFe2As2 (A=Sr, Ca), MFeAs (M=Li, Na) and FeSe

✍ Pan Min; Feng Yong; Cheng Cuihua; Zhao Yong 📂 Article 📅 2012 🏛 Elsevier ⚖ 413 KB

Mechanisms of Mono-Vacancy and Oxygen Pe

Mechanisms of Mono-Vacancy and Oxygen Permeability in Y2SiO5 Orthosilicate Studied by First-Principles Calculations

✍ Bin Liu; Jiemin Wang; Fangzhi Li; Jingyang Wang; Yanchun Zhou 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 488 KB

First-principles study on stability and

First-principles study on stability and magnetism of AlnZn (n=1–9) clusters

✍ Xiao-Jun Ren; Bao-Xing Li 📂 Article 📅 2010 🏛 Elsevier Science 🌐 English ⚖ 422 KB

We have investigated the structures, stabilities and magnetism of zinc-doped Al n (n =1-9) clusters in detail by using first-principles density functional theory. Our calculated results indicate that the ground state structures of the mixed Al n Zn (n = 1-9) clusters doped with one zinc atom can be